Crystallography Open Database

Information card for entry 4028720

Preview

Coordinates	4028720.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 N2 O2
Calculated formula	C20 H22 N2 O2
SMILES	O.O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)Cc2c1cccc2)C
Title of publication	Gold(I)-Catalyzed Cascade Approach for the Synthesis of Tryptamine-Based Polycyclic Privileged Scaffolds as α1-Adrenergic Receptor Antagonists
Authors of publication	Zeng Li; Jing Li; Nan Yang; Ying Chen; Yu Zhou; Xun Ji; Lei Zhang; Jinfang Wang; Xin Xie; Hong Liu
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	10802 - 10811
a	6.999 ± 0.005 Å
b	11.729 ± 0.009 Å
c	21.182 ± 0.016 Å
α	90°
β	96.41 ± 0.03°
γ	90°
Cell volume	1728 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1613
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.1372
Goodness-of-fit parameter for all reflections included in the refinement	0.986
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178466 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/87.	4028720.cif
94967	2014-01-28	cif/ Adding structures of 4028720 via cif-deposit CGI script.	4028720.cif